============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 11 0.840 -4.488 5.281 102.778 -99.200 -91.000 HIS 17 0.900 -11.029 -4.530 98.222 -99.200 -91.000 TYR 19 0.840 -13.775 -1.633 101.364 -99.200 -91.000 PHE 25 1.000 -5.264 5.234 108.081 -99.200 -91.000 TYR 26 0.840 -9.976 7.224 102.651 -99.200 -91.000 PHE 32 1.000 -7.420 6.945 94.344 -99.200 -91.000 PHE 33 1.000 -5.873 14.322 90.182 -99.200 -91.000 TYR 41 0.840 -13.289 7.821 91.877 -99.200 -91.000 PHE 46 1.000 -19.699 10.158 97.137 -99.200 -91.000 PHE 50 1.000 -11.109 4.018 92.415 -99.200 -91.000 HIS 55 0.900 -9.132 -2.398 93.745 -99.200 -91.000 TYR 61 0.840 -4.852 -3.694 94.734 -99.200 -91.000 PHE 63 1.000 2.510 0.770 96.429 -99.200 -91.000 HIS 67 0.900 13.872 4.653 98.588 -99.200 -91.000 TYR 68 0.840 11.229 9.532 98.442 -99.200 -91.000 TYR 79 0.840 -0.640 0.362 93.670 -99.200 -91.000 HIS 80 0.900 -0.008 -9.941 91.715 -99.200 -91.000 PHE 81 1.000 -7.398 -6.422 90.028 -99.200 -91.000 PHE 88 1.000 -8.475 -4.653 85.135 -99.200 -91.000 HIS 116 0.900 -4.000 6.835 97.586 -99.200 -91.000 TYR 122 0.840 -3.736 3.399 84.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gzbB1 GLU 17 HA 0.01 -0.02 0.04 -0.75 4.29 3.57 3gzbB1 PRO 19 HA 0.01 -0.02 0.09 -0.51 4.44 4.01 3gzbB1 PRO 19 HB2 0.01 -0.21 0.06 -0.04 2.28 2.10 3gzbB1 PRO 19 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 3gzbB1 PRO 19 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 3gzbB1 PRO 19 HG3 0.02 0.07 0.25 -0.04 2.03 2.33 3gzbB1 PRO 19 HD2 0.01 -0.05 -0.03 -0.04 3.68 3.57 3gzbB1 PRO 19 HD3 0.01 0.15 -0.89 -0.04 3.65 2.88 3gzbB1 GLN 20 H 0.02 0.19 0.08 -0.55 8.47 8.21 3gzbB1 GLN 20 HA 0.02 0.11 0.39 -0.75 4.36 4.13 3gzbB1 GLN 20 HB2 0.02 -0.02 0.07 -0.04 2.15 2.17 3gzbB1 GLN 20 HB3 0.02 0.05 -0.01 -0.04 2.02 2.04 3gzbB1 GLN 20 HG2 0.02 -0.01 0.06 -0.04 2.40 2.42 3gzbB1 GLN 20 HG3 0.02 0.04 0.02 -0.04 2.39 2.42 3gzbB1 GLN 20 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 3gzbB1 GLN 20 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 3gzbB1 GLU 21 H 0.02 0.08 -0.24 -0.55 8.60 7.91 3gzbB1 GLU 21 HA 0.02 0.07 0.40 -0.75 4.29 4.03 3gzbB1 GLU 21 HB2 0.01 -0.00 -0.03 -0.04 2.09 2.03 3gzbB1 GLU 21 HB3 0.00 0.06 -0.09 -0.04 1.99 1.92 3gzbB1 GLU 21 HG2 0.01 0.15 -0.26 -0.04 2.34 2.20 3gzbB1 GLU 21 HG3 0.02 -0.03 -0.08 -0.04 2.34 2.21 3gzbB1 GLN 22 H 0.01 0.11 -0.24 -0.55 8.47 7.81 3gzbB1 GLN 22 HA -0.00 0.08 0.54 -0.75 4.36 4.22 3gzbB1 GLN 22 HB2 0.00 0.16 0.09 -0.04 2.15 2.36 3gzbB1 GLN 22 HB3 -0.01 0.03 -0.04 -0.04 2.02 1.96 3gzbB1 GLN 22 HG2 -0.02 0.09 -0.10 -0.04 2.40 2.33 3gzbB1 GLN 22 HG3 -0.00 -0.13 -0.04 -0.04 2.39 2.18 3gzbB1 GLN 22 HE21 0.02 0.02 0.02 -0.04 6.97 6.99 3gzbB1 GLN 22 HE22 0.02 -0.10 -0.04 -0.04 7.69 7.54 3gzbB1 GLN 23 H 0.02 0.48 -0.11 -0.55 8.47 8.32 3gzbB1 GLN 23 HA 0.03 0.06 0.44 -0.75 4.36 4.13 3gzbB1 GLN 23 HB2 0.03 0.06 0.14 -0.04 2.15 2.34 3gzbB1 GLN 23 HB3 0.04 -0.03 0.00 -0.04 2.02 2.00 3gzbB1 GLN 23 HG2 0.02 -0.01 0.01 -0.04 2.40 2.39 3gzbB1 GLN 23 HG3 0.02 0.19 -0.01 -0.04 2.39 2.55 3gzbB1 GLN 23 HE21 0.01 -0.00 -0.06 -0.04 6.97 6.88 3gzbB1 GLN 23 HE22 0.01 0.02 -0.13 -0.04 7.69 7.56 3gzbB1 LEU 24 H 0.05 0.52 -0.18 -0.55 8.37 8.22 3gzbB1 LEU 24 HA 0.16 0.02 0.44 -0.75 4.35 4.22 3gzbB1 LEU 24 HB2 0.09 0.06 0.09 -0.04 1.64 1.84 3gzbB1 LEU 24 HB3 0.09 0.08 0.02 -0.04 1.64 1.79 3gzbB1 LEU 24 HG 0.41 -0.03 -0.17 -0.04 1.64 1.81 3gzbB1 LEU 24 HD13 0.20 0.01 -0.02 -0.04 0.93 1.07 3gzbB1 LEU 24 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.84 3gzbB1 ALA 25 H 0.03 0.47 -0.19 -0.55 8.40 8.15 3gzbB1 ALA 25 HA -0.02 -0.05 0.47 -0.75 4.34 3.99 3gzbB1 ALA 25 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 3gzbB1 VAL 26 H 0.03 0.53 -0.21 -0.55 8.24 8.04 3gzbB1 VAL 26 HA 0.04 0.04 0.44 -0.75 4.13 3.89 3gzbB1 VAL 26 HB 0.03 0.07 0.16 -0.04 2.12 2.33 3gzbB1 VAL 26 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 3gzbB1 VAL 26 HG23 0.00 0.03 -0.00 -0.04 0.95 0.93 3gzbB1 LYS 27 H 0.07 0.45 -0.15 -0.55 8.42 8.23 3gzbB1 LYS 27 HA 0.06 -0.02 0.35 -0.75 4.32 3.96 3gzbB1 LYS 27 HB2 0.12 0.01 0.09 -0.04 1.87 2.05 3gzbB1 LYS 27 HB3 0.24 0.10 0.12 -0.04 1.79 2.20 3gzbB1 LYS 27 HG2 0.35 -0.02 -0.26 -0.04 1.46 1.48 3gzbB1 LYS 27 HG3 0.15 -0.05 -0.01 -0.04 1.46 1.50 3gzbB1 LYS 27 HD2 0.13 -0.02 -0.03 -0.04 1.69 1.72 3gzbB1 LYS 27 HD3 0.31 0.02 -0.04 -0.04 1.68 1.92 3gzbB1 LYS 27 HE2 0.22 0.02 -0.07 -0.04 2.99 3.12 3gzbB1 LYS 27 HE3 0.12 -0.05 -0.04 -0.04 2.99 2.98 3gzbB1 TYR 28 H -0.05 0.60 -0.24 -0.55 8.29 8.04 3gzbB1 TYR 28 HA -0.71 -0.04 0.33 -0.75 4.56 3.38 3gzbB1 TYR 28 HB2 -1.40 -0.02 0.04 -0.04 3.06 1.64 3gzbB1 TYR 28 HB3 -0.36 0.22 0.14 -0.04 2.98 2.94 3gzbB1 TYR 28 HD2 -0.59 0.09 0.01 -0.04 7.15 6.62 3gzbB1 TYR 28 HE2 -0.10 -0.01 -0.06 -0.04 6.85 6.63 3gzbB1 ASP 30 HA 0.00 -0.10 0.31 -0.75 4.63 4.09 3gzbB1 ASP 30 HB2 0.01 0.13 0.10 -0.04 2.71 2.92 3gzbB1 ASP 30 HB3 0.01 -0.10 -0.03 -0.04 2.70 2.54 3gzbB1 ALA 31 H -0.04 0.69 -0.74 -0.55 8.40 7.75 3gzbB1 ALA 31 HA 0.01 -0.07 0.44 -0.75 4.34 3.96 3gzbB1 ALA 31 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 3gzbB1 LEU 32 H -0.17 0.74 0.21 -0.55 8.37 8.60 3gzbB1 LEU 32 HA 0.08 -0.04 0.43 -0.75 4.35 4.06 3gzbB1 LEU 32 HB2 -0.37 0.09 0.06 -0.04 1.64 1.38 3gzbB1 LEU 32 HB3 -0.03 0.03 -0.06 -0.04 1.64 1.54 3gzbB1 LEU 32 HG 0.15 -0.06 -0.05 -0.04 1.64 1.63 3gzbB1 LEU 32 HD13 0.20 -0.00 -0.10 -0.04 0.93 0.98 3gzbB1 LEU 32 HD23 0.36 0.00 -0.35 -0.04 0.89 0.86 3gzbB1 THR 33 H 0.05 0.23 -0.25 -0.55 8.28 7.76 3gzbB1 THR 33 HA 0.35 0.06 0.23 -0.75 4.39 4.27 3gzbB1 THR 33 HB -0.09 0.11 -0.10 -0.04 4.32 4.19 3gzbB1 THR 33 HG23 -0.06 -0.04 -0.14 -0.04 1.22 0.93 3gzbB1 GLU 34 H 0.03 0.43 -0.33 -0.55 8.60 8.19 3gzbB1 GLU 34 HA -0.04 0.18 0.81 -0.75 4.29 4.49 3gzbB1 GLU 34 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.06 3gzbB1 GLU 34 HB3 -0.02 -0.07 0.05 -0.04 1.99 1.90 3gzbB1 GLU 34 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.28 3gzbB1 GLU 34 HG3 -0.00 0.04 0.00 -0.04 2.34 2.34 3gzbB1 HIS 35 H 0.14 0.36 -0.46 -0.55 8.41 7.90 3gzbB1 HIS 35 HA -0.31 0.00 0.29 -0.75 4.63 3.85 3gzbB1 HIS 35 HB2 -0.21 0.23 0.00 -0.04 3.26 3.25 3gzbB1 HIS 35 HB3 -0.71 -0.15 0.24 -0.04 3.20 2.54 3gzbB1 HIS 35 HD2 0.13 0.33 0.02 -0.04 6.97 7.40 3gzbB1 HIS 35 HE1 0.13 0.03 -0.10 -0.04 7.75 7.76 3gzbB1 ASP 36 H -0.04 0.52 -0.14 -0.55 8.40 8.19 3gzbB1 ASP 36 HA -0.08 0.11 0.72 -0.75 4.63 4.63 3gzbB1 ASP 36 HB2 -0.01 0.13 0.05 -0.04 2.71 2.84 3gzbB1 ASP 36 HB3 0.01 0.03 0.24 -0.04 2.70 2.94 3gzbB1 TYR 37 H -0.14 0.44 -0.06 -0.55 8.29 7.99 3gzbB1 TYR 37 HA 0.04 0.07 0.19 -0.75 4.56 4.11 3gzbB1 TYR 37 HB2 0.01 0.03 0.05 -0.04 3.06 3.12 3gzbB1 TYR 37 HB3 0.01 -0.02 0.02 -0.04 2.98 2.95 3gzbB1 TYR 37 HD2 -0.01 -0.03 -0.07 -0.04 7.15 7.00 3gzbB1 TYR 37 HE2 -0.18 0.03 -0.02 -0.04 6.85 6.64 3gzbB1 LYS 38 H 0.10 0.12 -0.16 -0.55 8.42 7.92 3gzbB1 LYS 38 HA 0.08 0.00 0.42 -0.75 4.32 4.07 3gzbB1 LYS 38 HB2 0.05 0.00 0.04 -0.04 1.87 1.92 3gzbB1 LYS 38 HB3 0.04 0.00 -0.02 -0.04 1.79 1.77 3gzbB1 LYS 38 HG2 0.05 0.02 0.02 -0.04 1.46 1.50 3gzbB1 LYS 38 HG3 0.06 -0.04 0.04 -0.04 1.46 1.48 3gzbB1 LYS 38 HD2 0.03 0.02 0.00 -0.04 1.69 1.70 3gzbB1 LYS 38 HD3 0.03 0.00 -0.00 -0.04 1.68 1.66 3gzbB1 LYS 38 HE2 0.03 0.00 0.00 -0.04 2.99 2.99 3gzbB1 LYS 38 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 3gzbB1 THR 39 H 0.07 0.16 -0.26 -0.55 8.28 7.71 3gzbB1 THR 39 HA 0.07 0.12 0.54 -0.75 4.39 4.37 3gzbB1 THR 39 HB 0.10 0.11 0.10 -0.04 4.32 4.58 3gzbB1 THR 39 HG23 0.21 0.02 -0.09 -0.04 1.22 1.32 3gzbB1 LEU 40 H 0.13 0.45 -0.06 -0.55 8.37 8.35 3gzbB1 LEU 40 HA 0.19 0.08 0.19 -0.75 4.35 4.06 3gzbB1 LEU 40 HB2 0.11 0.09 -0.15 -0.04 1.64 1.64 3gzbB1 LEU 40 HB3 0.20 -0.04 -0.02 -0.04 1.64 1.75 3gzbB1 LEU 40 HG -0.06 -0.05 -0.24 -0.04 1.64 1.25 3gzbB1 LEU 40 HD13 -0.31 0.00 -0.04 -0.04 0.93 0.54 3gzbB1 LEU 40 HD23 0.25 -0.01 -0.14 -0.04 0.89 0.95 3gzbB1 ILE 41 H 0.12 0.58 -0.20 -0.55 8.25 8.21 3gzbB1 ILE 41 HA 0.17 -0.06 0.40 -0.75 4.18 3.94 3gzbB1 ILE 41 HB 0.11 0.01 0.10 -0.04 1.89 2.07 3gzbB1 ILE 41 HG12 0.06 -0.02 -0.01 -0.04 1.49 1.48 3gzbB1 ILE 41 HG13 0.09 0.08 0.03 -0.04 1.21 1.37 3gzbB1 ILE 41 HG23 0.06 0.04 -0.04 -0.04 0.93 0.94 3gzbB1 ILE 41 HD13 0.18 -0.03 0.00 -0.04 0.88 0.99 3gzbB1 THR 42 H 0.04 0.34 -0.48 -0.55 8.28 7.63 3gzbB1 THR 42 HA -0.04 0.01 0.42 -0.75 4.39 4.02 3gzbB1 THR 42 HB -0.18 -0.02 0.14 -0.04 4.32 4.21 3gzbB1 THR 42 HG23 -0.03 0.01 0.11 -0.04 1.22 1.27 3gzbB1 PHE 43 H 0.10 0.50 -0.34 -0.55 8.34 8.04 3gzbB1 PHE 43 HA -0.01 0.32 0.82 -0.75 4.62 5.00 3gzbB1 PHE 43 HB2 -0.23 0.22 0.13 -0.04 3.15 3.23 3gzbB1 PHE 43 HB3 -0.08 -0.25 0.15 -0.04 3.06 2.84 3gzbB1 PHE 43 HD2 -0.00 -0.02 -0.05 -0.04 7.28 7.16 3gzbB1 PHE 43 HE2 0.05 -0.04 -0.16 -0.04 7.38 7.19 3gzbB1 PHE 43 HZ 0.07 -0.03 -0.12 -0.04 7.32 7.19 3gzbB1 TYR 44 H 0.12 0.58 -0.20 -0.55 8.29 8.23 3gzbB1 TYR 44 HA 0.15 0.19 1.12 -0.75 4.56 5.27 3gzbB1 TYR 44 HB2 0.12 0.03 0.13 -0.04 3.06 3.30 3gzbB1 TYR 44 HB3 0.12 -0.11 0.10 -0.04 2.98 3.05 3gzbB1 TYR 44 HD2 0.17 0.05 -0.06 -0.04 7.15 7.27 3gzbB1 TYR 44 HE2 0.28 -0.01 -0.14 -0.04 6.85 6.93 3gzbB1 ASN 45 H 0.20 0.13 0.23 -0.55 8.53 8.54 3gzbB1 ASN 45 HA 0.11 0.26 0.41 -0.75 4.76 4.78 3gzbB1 ASN 45 HB2 0.06 -0.04 0.25 -0.04 2.88 3.10 3gzbB1 ASN 45 HB3 0.07 0.21 0.10 -0.04 2.79 3.14 3gzbB1 ASN 45 HD21 0.05 0.04 -0.02 -0.04 7.03 7.06 3gzbB1 ASN 45 HD22 0.04 0.09 0.01 -0.04 7.74 7.85 3gzbB1 ARG 46 H 0.06 0.25 0.18 -0.55 8.46 8.40 3gzbB1 ARG 46 HA 0.07 0.00 0.48 -0.75 4.34 4.14 3gzbB1 ARG 46 HB2 0.07 0.00 0.16 -0.04 1.90 2.09 3gzbB1 ARG 46 HB3 0.05 -0.00 0.15 -0.04 1.80 1.97 3gzbB1 ARG 46 HG2 0.04 -0.02 0.11 -0.04 1.67 1.75 3gzbB1 ARG 46 HG3 0.04 0.00 -0.13 -0.04 1.67 1.54 3gzbB1 ARG 46 HD2 0.04 0.01 0.03 -0.04 3.22 3.26 3gzbB1 ARG 46 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 3gzbB1 ASP 47 H 0.06 0.00 -0.40 -0.55 8.40 7.51 3gzbB1 ASP 47 HA 0.03 0.24 0.77 -0.75 4.63 4.92 3gzbB1 ASP 47 HB2 0.04 -0.03 0.00 -0.04 2.71 2.68 3gzbB1 ASP 47 HB3 0.03 0.07 0.09 -0.04 2.70 2.85 3gzbB1 SER 48 H 0.08 0.16 -0.07 -0.55 8.46 8.08 3gzbB1 SER 48 HA 0.09 0.23 0.56 -0.75 4.49 4.61 3gzbB1 SER 48 HB2 0.03 -0.16 0.18 -0.04 3.95 3.97 3gzbB1 SER 48 HB3 0.19 0.12 0.00 -0.04 3.93 4.21 3gzbB1 ILE 49 H 0.08 0.58 0.30 -0.55 8.25 8.65 3gzbB1 ILE 49 HA 0.04 0.17 0.90 -0.75 4.18 4.54 3gzbB1 ILE 49 HB 0.03 -0.02 0.26 -0.04 1.89 2.12 3gzbB1 ILE 49 HG12 -0.04 -0.03 -0.07 -0.04 1.49 1.30 3gzbB1 ILE 49 HG13 0.01 0.24 -0.04 -0.04 1.21 1.38 3gzbB1 ILE 49 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.60 3gzbB1 ILE 49 HD13 -0.04 -0.02 0.01 -0.04 0.88 0.78 3gzbB1 PHE 50 H 0.17 0.81 0.39 -0.55 8.34 9.15 3gzbB1 PHE 50 HA 0.05 0.20 0.95 -0.75 4.62 5.06 3gzbB1 PHE 50 HB2 -0.03 -0.02 0.04 -0.04 3.15 3.10 3gzbB1 PHE 50 HB3 0.02 -0.01 0.22 -0.04 3.06 3.25 3gzbB1 PHE 50 HD2 -0.33 -0.04 -0.14 -0.04 7.28 6.73 3gzbB1 PHE 50 HE2 -0.28 0.01 -0.13 -0.04 7.38 6.94 3gzbB1 PHE 50 HZ 0.08 -0.00 -0.12 -0.04 7.32 7.24 3gzbB1 PHE 51 H -0.30 0.80 0.34 -0.55 8.34 8.62 3gzbB1 PHE 51 HA -0.19 0.27 1.05 -0.75 4.62 5.00 3gzbB1 PHE 51 HB2 -0.11 -0.01 -0.15 -0.04 3.15 2.85 3gzbB1 PHE 51 HB3 -0.14 -0.03 0.16 -0.04 3.06 3.01 3gzbB1 PHE 51 HD2 -0.10 0.10 -0.16 -0.04 7.28 7.09 3gzbB1 PHE 51 HE2 -0.06 0.00 -0.17 -0.04 7.38 7.11 3gzbB1 PHE 51 HZ -0.05 0.05 -0.06 -0.04 7.32 7.22 3gzbB1 ASP 52 H -0.05 0.71 0.23 -0.55 8.40 8.74 3gzbB1 ASP 52 HA -0.27 0.08 0.92 -0.75 4.63 4.61 3gzbB1 ASP 52 HB2 0.10 0.06 0.11 -0.04 2.71 2.94 3gzbB1 ASP 52 HB3 0.05 0.02 0.27 -0.04 2.70 2.99 3gzbB1 LYS 53 H -0.46 0.55 0.29 -0.55 8.42 8.24 3gzbB1 LYS 53 HA -1.22 0.06 0.33 -0.75 4.32 2.74 3gzbB1 LYS 53 HB2 -0.81 0.01 0.08 -0.04 1.87 1.11 3gzbB1 LYS 53 HB3 -0.33 0.06 0.16 -0.04 1.79 1.63 3gzbB1 LYS 53 HG2 -0.18 0.02 -0.06 -0.04 1.46 1.20 3gzbB1 LYS 53 HG3 -0.33 -0.00 0.05 -0.04 1.46 1.14 3gzbB1 LYS 53 HD2 -0.08 -0.01 -0.02 -0.04 1.69 1.54 3gzbB1 LYS 53 HD3 -0.12 0.01 -0.03 -0.04 1.68 1.50 3gzbB1 LYS 53 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 3gzbB1 LYS 53 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 3gzbB1 THR 54 H -0.13 0.15 0.05 -0.55 8.28 7.81 3gzbB1 THR 54 HA -0.02 0.15 0.58 -0.75 4.39 4.34 3gzbB1 THR 54 HB 0.18 0.11 0.08 -0.04 4.32 4.66 3gzbB1 THR 54 HG23 -0.01 0.04 0.07 -0.04 1.22 1.27 3gzbB1 ALA 55 H 0.04 0.02 -0.24 -0.55 8.40 7.68 3gzbB1 ALA 55 HA -0.05 0.16 0.64 -0.75 4.34 4.34 3gzbB1 ALA 55 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 3gzbB1 ASN 56 H -0.08 0.14 -0.46 -0.55 8.53 7.57 3gzbB1 ASN 56 HA 0.08 -0.01 0.28 -0.75 4.76 4.36 3gzbB1 ASN 56 HB2 0.01 0.03 -0.10 -0.04 2.88 2.79 3gzbB1 ASN 56 HB3 0.01 0.11 0.28 -0.04 2.79 3.15 3gzbB1 ASN 56 HD21 0.02 -0.05 0.04 -0.04 7.03 7.00 3gzbB1 ASN 56 HD22 0.01 0.03 0.08 -0.04 7.74 7.81 3gzbB1 ARG 57 H 0.03 0.38 -0.01 -0.55 8.46 8.31 3gzbB1 ARG 57 HA -0.11 0.17 0.82 -0.75 4.34 4.47 3gzbB1 ARG 57 HB2 0.01 -0.12 0.05 -0.04 1.90 1.81 3gzbB1 ARG 57 HB3 -0.13 0.00 -0.05 -0.04 1.80 1.58 3gzbB1 ARG 57 HG2 -0.03 0.17 -0.30 -0.04 1.67 1.47 3gzbB1 ARG 57 HG3 -0.00 -0.03 -0.06 -0.04 1.67 1.54 3gzbB1 LYS 58 H -0.31 0.27 0.16 -0.55 8.42 7.99 3gzbB1 LYS 58 HA -0.02 0.32 1.09 -0.75 4.32 4.95 3gzbB1 LYS 58 HB2 -0.31 -0.03 -0.11 -0.04 1.87 1.38 3gzbB1 LYS 58 HB3 -0.27 -0.01 0.03 -0.04 1.79 1.50 3gzbB1 LYS 58 HG2 -0.18 -0.03 -0.25 -0.04 1.46 0.97 3gzbB1 LYS 58 HG3 -0.22 0.03 -0.07 -0.04 1.46 1.16 3gzbB1 LYS 58 HD2 -0.28 -0.00 -0.08 -0.04 1.69 1.28 3gzbB1 LYS 58 HD3 -0.26 -0.01 -0.10 -0.04 1.68 1.27 3gzbB1 LYS 58 HE2 -1.02 -0.02 -0.10 -0.04 2.99 1.82 3gzbB1 LYS 58 HE3 -0.82 0.00 -0.11 -0.04 2.99 2.03 3gzbB1 TYR 59 H 0.08 0.73 0.37 -0.55 8.29 8.92 3gzbB1 TYR 59 HA -0.07 0.13 0.76 -0.75 4.56 4.63 3gzbB1 TYR 59 HB2 -0.09 -0.05 0.03 -0.04 3.06 2.91 3gzbB1 TYR 59 HB3 -0.02 -0.03 -0.22 -0.04 2.98 2.66 3gzbB1 TYR 59 HD2 -0.26 -0.02 -0.08 -0.04 7.15 6.75 3gzbB1 TYR 59 HE2 -0.46 -0.00 -0.09 -0.04 6.85 6.26 3gzbB1 THR 60 H 0.04 0.21 0.14 -0.55 8.28 8.12 3gzbB1 THR 60 HA 0.03 0.33 1.12 -0.75 4.39 5.12 3gzbB1 THR 60 HB -0.03 -0.04 0.07 -0.04 4.32 4.28 3gzbB1 THR 60 HG23 0.00 0.07 -0.21 -0.04 1.22 1.04 3gzbB1 GLY 61 H 0.01 0.72 0.13 -0.55 8.43 8.74 3gzbB1 GLY 61 HA2 0.04 0.16 0.50 -0.51 4.01 4.20 3gzbB1 GLY 61 HA3 0.12 0.11 0.79 -0.51 4.01 4.52 3gzbB1 GLY 62 H 0.04 0.23 -0.03 -0.55 8.43 8.13 3gzbB1 GLY 62 HA2 -0.13 0.09 0.28 -0.51 4.01 3.73 3gzbB1 GLY 62 HA3 0.14 0.14 0.26 -0.51 4.01 4.04 3gzbB1 ARG 63 H -0.11 0.10 -0.22 -0.55 8.46 7.67 3gzbB1 ARG 63 HA -0.21 0.09 0.30 -0.75 4.34 3.76 3gzbB1 ARG 63 HB2 -0.27 0.03 0.07 -0.04 1.90 1.68 3gzbB1 ARG 63 HB3 -0.59 -0.00 0.06 -0.04 1.80 1.23 3gzbB1 ARG 63 HG2 -0.81 0.01 -0.37 -0.04 1.67 0.46 3gzbB1 ARG 63 HG3 -0.36 0.01 0.00 -0.04 1.67 1.28 3gzbB1 ARG 63 HD2 -0.33 0.01 -0.01 -0.04 3.22 2.84 3gzbB1 ARG 63 HD3 -1.12 0.02 -0.04 -0.04 3.22 2.04 3gzbB1 PHE 64 H -0.12 0.23 -0.31 -0.55 8.34 7.59 3gzbB1 PHE 64 HA -0.04 0.07 0.48 -0.75 4.62 4.37 3gzbB1 PHE 64 HB2 0.01 0.18 -0.04 -0.04 3.15 3.26 3gzbB1 PHE 64 HB3 0.08 -0.01 0.03 -0.04 3.06 3.12 3gzbB1 PHE 64 HD2 -0.00 0.12 0.07 -0.04 7.28 7.43 3gzbB1 PHE 64 HE2 -0.01 0.01 0.01 -0.04 7.38 7.36 3gzbB1 PHE 64 HZ -0.01 0.01 0.00 -0.04 7.32 7.28 3gzbB1 ILE 65 H -0.03 0.52 -0.21 -0.55 8.25 7.99 3gzbB1 ILE 65 HA -0.10 0.06 0.49 -0.75 4.18 3.87 3gzbB1 ILE 65 HB -0.30 0.01 -0.03 -0.04 1.89 1.53 3gzbB1 ILE 65 HG12 -0.01 -0.00 -0.09 -0.04 1.49 1.34 3gzbB1 ILE 65 HG13 -0.05 0.04 -0.28 -0.04 1.21 0.87 3gzbB1 ILE 65 HG23 -0.11 -0.00 -0.19 -0.04 0.93 0.59 3gzbB1 ILE 65 HD13 -0.50 0.00 -0.29 -0.04 0.88 0.05 3gzbB1 ILE 66 H -0.13 0.64 -0.13 -0.55 8.25 8.08 3gzbB1 ILE 66 HA -0.30 0.04 0.41 -0.75 4.18 3.57 3gzbB1 ILE 66 HB -0.25 0.11 0.11 -0.04 1.89 1.82 3gzbB1 ILE 66 HG12 -0.17 -0.02 -0.04 -0.04 1.49 1.21 3gzbB1 ILE 66 HG13 0.04 -0.00 -0.00 -0.04 1.21 1.20 3gzbB1 ILE 66 HG23 -0.95 -0.01 -0.10 -0.04 0.93 -0.17 3gzbB1 ILE 66 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 3gzbB1 ASP 67 H -0.19 0.51 -0.17 -0.55 8.40 7.99 3gzbB1 ASP 67 HA -0.19 0.00 0.43 -0.75 4.63 4.12 3gzbB1 ASP 67 HB2 -0.13 0.00 0.13 -0.04 2.71 2.66 3gzbB1 ASP 67 HB3 -0.04 0.00 0.16 -0.04 2.70 2.78 3gzbB1 PHE 68 H -0.15 0.50 -0.30 -0.55 8.34 7.83 3gzbB1 PHE 68 HA -0.40 0.02 0.47 -0.75 4.62 3.95 3gzbB1 PHE 68 HB2 -1.48 -0.01 0.09 -0.04 3.15 1.71 3gzbB1 PHE 68 HB3 -0.80 0.14 0.21 -0.04 3.06 2.58 3gzbB1 PHE 68 HD2 -0.61 0.03 -0.01 -0.04 7.28 6.64 3gzbB1 PHE 68 HE2 -0.61 0.00 -0.09 -0.04 7.38 6.64 3gzbB1 PHE 68 HZ -0.09 -0.01 -0.10 -0.04 7.32 7.07 3gzbB1 LEU 69 H -0.46 0.52 -0.13 -0.55 8.37 7.76 3gzbB1 LEU 69 HA -1.22 0.01 0.30 -0.75 4.35 2.69 3gzbB1 LEU 69 HB2 -0.33 0.07 0.13 -0.04 1.64 1.46 3gzbB1 LEU 69 HB3 -0.31 0.01 -0.03 -0.04 1.64 1.26 3gzbB1 LEU 69 HG -0.30 0.18 -0.00 -0.04 1.64 1.47 3gzbB1 LEU 69 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 3gzbB1 LEU 69 HD23 -0.36 -0.01 -0.08 -0.04 0.89 0.40 3gzbB1 GLU 70 H -0.34 0.56 -0.18 -0.55 8.60 8.09 3gzbB1 GLU 70 HA -0.12 0.02 0.33 -0.75 4.29 3.76 3gzbB1 GLU 70 HB2 -0.18 0.07 0.14 -0.04 2.09 2.08 3gzbB1 GLU 70 HB3 -0.09 -0.03 -0.06 -0.04 1.99 1.77 3gzbB1 GLU 70 HG2 -0.23 0.03 0.02 -0.04 2.34 2.12 3gzbB1 GLU 70 HG3 -0.12 -0.05 -0.01 -0.04 2.34 2.11 3gzbB1 ARG 71 H -0.24 0.45 -0.20 -0.55 8.46 7.91 3gzbB1 ARG 71 HA -0.09 0.02 0.58 -0.75 4.34 4.09 3gzbB1 ARG 71 HB2 -0.16 0.07 0.18 -0.04 1.90 1.95 3gzbB1 ARG 71 HB3 -0.09 -0.03 0.01 -0.04 1.80 1.65 3gzbB1 ARG 71 HG2 -0.06 -0.05 0.01 -0.04 1.67 1.53 3gzbB1 ARG 71 HG3 -0.11 0.20 0.09 -0.04 1.67 1.81 3gzbB1 ARG 71 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.14 3gzbB1 ARG 71 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.09 3gzbB1 ALA 72 H -0.50 0.71 0.02 -0.55 8.40 8.08 3gzbB1 ALA 72 HA -0.25 0.01 0.32 -0.75 4.34 3.66 3gzbB1 ALA 72 HB3 -0.79 -0.02 0.03 -0.04 1.41 0.59 3gzbB1 HIS 73 H -0.24 0.52 -0.34 -0.55 8.41 7.81 3gzbB1 HIS 73 HA 0.12 0.19 0.62 -0.75 4.63 4.81 3gzbB1 HIS 73 HB2 0.18 0.11 0.02 -0.04 3.26 3.53 3gzbB1 HIS 73 HB3 0.16 -0.07 0.09 -0.04 3.20 3.33 3gzbB1 HIS 73 HD2 -0.39 0.13 -0.47 -0.04 6.97 6.20 3gzbB1 HIS 73 HE1 -0.09 -0.05 -0.12 -0.04 7.75 7.45 3gzbB1 GLN 74 H 0.05 0.33 -0.41 -0.55 8.47 7.89 3gzbB1 GLN 74 HA 0.09 0.00 0.39 -0.75 4.36 4.09 3gzbB1 GLN 74 HB2 0.01 0.00 0.22 -0.04 2.15 2.34 3gzbB1 GLN 74 HB3 0.05 0.00 0.10 -0.04 2.02 2.13 3gzbB1 GLN 74 HG2 0.03 -0.03 0.10 -0.04 2.40 2.46 3gzbB1 GLN 74 HG3 0.02 -0.05 0.04 -0.04 2.39 2.35 3gzbB1 GLN 74 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 3gzbB1 GLN 74 HE22 0.03 -0.02 0.04 -0.04 7.69 7.70 3gzbB1 GLY 75 H 0.08 0.12 0.25 -0.55 8.43 8.33 3gzbB1 GLY 75 HA2 0.03 -0.00 0.34 -0.51 4.01 3.87 3gzbB1 GLY 75 HA3 0.05 0.02 0.36 -0.51 4.01 3.93 3gzbB1 VAL 76 H 0.07 0.30 -0.07 -0.55 8.24 7.99 3gzbB1 VAL 76 HA -0.19 -0.01 0.33 -0.75 4.13 3.51 3gzbB1 VAL 76 HB 0.06 0.13 0.07 -0.04 2.12 2.34 3gzbB1 VAL 76 HG13 -0.13 -0.02 -0.04 -0.04 0.97 0.74 3gzbB1 VAL 76 HG23 -0.50 -0.03 -0.18 -0.04 0.95 0.20 3gzbB1 LEU 77 H -0.32 0.55 0.48 -0.55 8.37 8.53 3gzbB1 LEU 77 HA -0.11 0.14 0.86 -0.75 4.35 4.49 3gzbB1 LEU 77 HB2 -0.19 0.06 0.04 -0.04 1.64 1.51 3gzbB1 LEU 77 HB3 -0.11 -0.06 -0.03 -0.04 1.64 1.40 3gzbB1 LEU 77 HG -0.07 -0.00 0.04 -0.04 1.64 1.57 3gzbB1 LEU 77 HD13 -0.08 0.03 -0.05 -0.04 0.93 0.79 3gzbB1 LEU 77 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.73 3gzbB1 GLU 78 H -0.36 0.45 0.33 -0.55 8.60 8.48 3gzbB1 GLU 78 HA -0.10 0.00 0.73 -0.75 4.29 4.16 3gzbB1 GLU 78 HB2 -0.09 0.00 -0.21 -0.04 2.09 1.75 3gzbB1 GLU 78 HB3 -0.23 -0.09 -0.00 -0.04 1.99 1.63 3gzbB1 GLU 78 HG2 0.02 -0.00 -0.20 -0.04 2.34 2.12 3gzbB1 GLU 78 HG3 -0.00 0.04 0.03 -0.04 2.34 2.36 3gzbB1 TYR 79 H -0.01 0.33 0.13 -0.55 8.29 8.19 3gzbB1 TYR 79 HA -0.12 0.38 0.89 -0.75 4.56 4.96 3gzbB1 TYR 79 HB2 -0.20 -0.02 -0.16 -0.04 3.06 2.65 3gzbB1 TYR 79 HB3 -0.15 0.15 0.10 -0.04 2.98 3.05 3gzbB1 TYR 79 HD2 0.05 0.13 0.06 -0.04 7.15 7.35 3gzbB1 TYR 79 HE2 0.19 -0.05 -0.20 -0.04 6.85 6.75 3gzbB1 ASP 80 H -0.12 0.59 0.34 -0.55 8.40 8.66 3gzbB1 ASP 80 HA -0.15 0.15 0.67 -0.75 4.63 4.55 3gzbB1 ASP 80 HB2 0.06 -0.05 -0.01 -0.04 2.71 2.66 3gzbB1 ASP 80 HB3 -0.04 0.03 -0.13 -0.04 2.70 2.52 3gzbB1 PHE 81 H -0.04 0.23 0.07 -0.55 8.34 8.05 3gzbB1 PHE 81 HA -0.46 0.19 0.85 -0.75 4.62 4.45 3gzbB1 PHE 81 HB2 -0.39 -0.03 -0.04 -0.04 3.15 2.66 3gzbB1 PHE 81 HB3 -0.21 0.03 0.11 -0.04 3.06 2.95 3gzbB1 PHE 81 HD2 -0.67 0.04 -0.22 -0.04 7.28 6.39 3gzbB1 PHE 81 HE2 -0.19 0.01 -0.28 -0.04 7.38 6.88 3gzbB1 PHE 81 HZ -0.08 0.02 -0.21 -0.04 7.32 7.01 3gzbB1 ASN 82 H -0.22 0.70 0.16 -0.55 8.53 8.62 3gzbB1 ASN 82 HA -0.24 0.11 0.77 -0.75 4.76 4.65 3gzbB1 ASN 82 HB2 -0.14 -0.00 0.19 -0.04 2.88 2.89 3gzbB1 ASN 82 HB3 -0.14 0.05 0.01 -0.04 2.79 2.68 3gzbB1 ASN 82 HD21 -0.05 -0.02 -0.11 -0.04 7.03 6.81 3gzbB1 ASN 82 HD22 -0.10 0.07 -0.04 -0.04 7.74 7.63 3gzbB1 ILE 83 H -0.36 0.20 0.10 -0.55 8.25 7.65 3gzbB1 ILE 83 HA -0.58 0.10 0.55 -0.75 4.18 3.49 3gzbB1 ILE 83 HB -0.21 -0.04 0.11 -0.04 1.89 1.71 3gzbB1 ILE 83 HG12 -0.59 0.02 -0.17 -0.04 1.49 0.72 3gzbB1 ILE 83 HG13 -0.58 0.02 -0.12 -0.04 1.21 0.49 3gzbB1 ILE 83 HG23 -0.13 0.04 -0.16 -0.04 0.93 0.64 3gzbB1 ILE 83 HD13 -0.06 0.00 -0.08 -0.04 0.88 0.70 3gzbB1 GLU 84 H -0.16 0.63 0.58 -0.55 8.60 9.10 3gzbB1 GLU 84 HA -0.05 0.10 0.89 -0.75 4.29 4.47 3gzbB1 GLU 84 HB2 -0.00 0.09 0.04 -0.04 2.09 2.17 3gzbB1 GLU 84 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.91 3gzbB1 GLU 84 HG2 -0.05 -0.03 -0.03 -0.04 2.34 2.20 3gzbB1 GLU 84 HG3 -0.10 0.03 -0.07 -0.04 2.34 2.17 3gzbB1 HIS 85 H 0.04 0.66 0.25 -0.55 8.41 8.82 3gzbB1 HIS 85 HA 0.01 0.12 0.42 -0.75 4.63 4.43 3gzbB1 HIS 85 HB2 0.02 0.04 -0.15 -0.04 3.26 3.13 3gzbB1 HIS 85 HB3 0.08 -0.01 0.06 -0.04 3.20 3.28 3gzbB1 HIS 85 HD2 0.17 -0.03 -0.06 -0.04 6.97 7.00 3gzbB1 HIS 85 HE1 0.01 -0.05 0.05 -0.04 7.75 7.72 3gzbB1 TYR 87 HA -0.10 -0.08 0.27 -0.75 4.56 3.90 3gzbB1 TYR 87 HB2 -0.03 -0.04 0.12 -0.04 3.06 3.06 3gzbB1 TYR 87 HB3 -0.14 -0.02 0.10 -0.04 2.98 2.88 3gzbB1 TYR 87 HD2 -0.20 -0.01 -0.26 -0.04 7.15 6.64 3gzbB1 TYR 87 HE2 0.07 0.00 -0.12 -0.04 6.85 6.75 3gzbB1 ASN 88 H 0.13 0.18 0.22 -0.55 8.53 8.51 3gzbB1 ASN 88 HA -0.02 0.26 0.81 -0.75 4.76 5.05 3gzbB1 ASN 88 HB2 -0.00 0.18 -0.07 -0.04 2.88 2.95 3gzbB1 ASN 88 HB3 -0.02 -0.01 -0.13 -0.04 2.79 2.60 3gzbB1 ASN 88 HD21 0.02 -0.13 -0.04 -0.04 7.03 6.84 3gzbB1 ASN 88 HD22 0.02 0.48 -0.11 -0.04 7.74 8.08 3gzbB1 ALA 89 H 0.02 0.66 0.16 -0.55 8.40 8.71 3gzbB1 ALA 89 HA 0.05 0.07 0.76 -0.75 4.34 4.46 3gzbB1 ALA 89 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 3gzbB1 GLY 90 H 0.02 0.16 0.07 -0.55 8.43 8.14 3gzbB1 GLY 90 HA2 0.02 0.04 0.35 -0.51 4.01 3.91 3gzbB1 GLY 90 HA3 0.02 0.01 0.57 -0.51 4.01 4.10 3gzbB1 SER 91 H 0.01 0.13 0.24 -0.55 8.46 8.30 3gzbB1 SER 91 HA 0.01 0.11 0.50 -0.75 4.49 4.35 3gzbB1 SER 91 HB2 0.01 0.00 0.30 -0.04 3.95 4.23 3gzbB1 SER 91 HB3 0.01 -0.04 0.14 -0.04 3.93 4.00 3gzbB1 LEU 92 H 0.00 0.48 -0.27 -0.55 8.37 8.03 3gzbB1 LEU 92 HA -0.02 0.20 1.04 -0.75 4.35 4.82 3gzbB1 LEU 92 HB2 0.00 -0.07 0.11 -0.04 1.64 1.63 3gzbB1 LEU 92 HB3 0.00 0.05 0.22 -0.04 1.64 1.87 3gzbB1 LEU 92 HG -0.04 0.05 -0.29 -0.04 1.64 1.32 3gzbB1 LEU 92 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.77 3gzbB1 LEU 92 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 3gzbB1 VAL 93 H -0.06 0.66 0.37 -0.55 8.24 8.67 3gzbB1 VAL 93 HA -0.09 0.26 1.11 -0.75 4.13 4.65 3gzbB1 VAL 93 HB -0.07 -0.09 0.17 -0.04 2.12 2.09 3gzbB1 VAL 93 HG13 -0.07 0.03 -0.08 -0.04 0.97 0.81 3gzbB1 VAL 93 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.65 3gzbB1 VAL 94 H -0.32 0.94 0.33 -0.55 8.24 8.65 3gzbB1 VAL 94 HA -0.19 0.15 0.89 -0.75 4.13 4.23 3gzbB1 VAL 94 HB -1.41 0.08 0.07 -0.04 2.12 0.81 3gzbB1 VAL 94 HG13 -0.24 0.01 -0.01 -0.04 0.97 0.69 3gzbB1 VAL 94 HG23 -0.21 -0.03 -0.20 -0.04 0.95 0.47 3gzbB1 ILE 96 HA 0.12 -0.03 0.53 -0.75 4.18 4.04 3gzbB1 ILE 96 HB 0.14 -0.02 0.21 -0.04 1.89 2.18 3gzbB1 ILE 96 HG12 0.12 -0.05 0.07 -0.04 1.49 1.58 3gzbB1 ILE 96 HG13 0.13 0.03 -0.08 -0.04 1.21 1.24 3gzbB1 ILE 96 HG23 0.08 -0.01 -0.03 -0.04 0.93 0.92 3gzbB1 ILE 96 HD13 0.30 -0.01 -0.03 -0.04 0.88 1.09 3gzbB1 GLY 97 H 0.13 0.65 0.38 -0.55 8.43 9.04 3gzbB1 GLY 97 HA2 -0.10 0.00 0.59 -0.51 4.01 4.00 3gzbB1 GLY 97 HA3 -0.37 0.09 0.50 -0.51 4.01 3.72 3gzbB1 ASN 98 H -0.21 0.52 0.22 -0.55 8.53 8.51 3gzbB1 ASN 98 HA 0.13 0.27 0.84 -0.75 4.76 5.25 3gzbB1 ASN 98 HB2 0.01 0.01 -0.26 -0.04 2.88 2.60 3gzbB1 ASN 98 HB3 -0.02 -0.03 0.03 -0.04 2.79 2.73 3gzbB1 ASN 98 HD21 0.06 0.14 -0.46 -0.04 7.03 6.73 3gzbB1 ASN 98 HD22 0.05 -0.01 -0.21 -0.04 7.74 7.53 3gzbB1 TYR 99 H 0.34 0.58 0.23 -0.55 8.29 8.89 3gzbB1 TYR 99 HA 0.19 0.24 1.03 -0.75 4.56 5.27 3gzbB1 TYR 99 HB2 0.17 -0.01 0.12 -0.04 3.06 3.29 3gzbB1 TYR 99 HB3 0.25 0.05 -0.11 -0.04 2.98 3.12 3gzbB1 TYR 99 HD2 -0.04 0.07 -0.14 -0.04 7.15 7.00 3gzbB1 TYR 99 HE2 -0.21 -0.02 -0.20 -0.04 6.85 6.38 3gzbB1 HIS 100 H 0.19 0.60 0.31 -0.55 8.41 8.97 3gzbB1 HIS 100 HA 0.14 0.33 0.99 -0.75 4.63 5.34 3gzbB1 HIS 100 HB2 0.03 -0.02 -0.01 -0.04 3.26 3.23 3gzbB1 HIS 100 HB3 0.02 -0.08 0.13 -0.04 3.20 3.23 3gzbB1 HIS 100 HD2 0.05 0.27 -0.08 -0.04 6.97 7.17 3gzbB1 HIS 100 HE1 -0.03 -0.02 -0.14 -0.04 7.75 7.51 3gzbB1 PHE 101 H 0.12 0.64 0.29 -0.55 8.34 8.84 3gzbB1 PHE 101 HA -0.05 0.25 1.02 -0.75 4.62 5.09 3gzbB1 PHE 101 HB2 0.17 -0.03 -0.15 -0.04 3.15 3.10 3gzbB1 PHE 101 HB3 0.01 -0.04 0.02 -0.04 3.06 3.00 3gzbB1 PHE 101 HD2 -0.46 -0.05 -0.19 -0.04 7.28 6.54 3gzbB1 PHE 101 HE2 -0.20 0.00 -0.16 -0.04 7.38 6.99 3gzbB1 PHE 101 HZ 0.10 0.08 -0.13 -0.04 7.32 7.33 3gzbB1 LYS 102 H -0.71 0.67 0.33 -0.55 8.42 8.15 3gzbB1 LYS 102 HA -0.29 0.42 1.01 -0.75 4.32 4.70 3gzbB1 LYS 102 HB2 -0.23 -0.02 0.02 -0.04 1.87 1.59 3gzbB1 LYS 102 HB3 -0.29 -0.15 0.18 -0.04 1.79 1.50 3gzbB1 LYS 102 HG2 -0.16 -0.05 -0.12 -0.04 1.46 1.09 3gzbB1 LYS 102 HG3 -0.10 0.20 0.03 -0.04 1.46 1.54 3gzbB1 LYS 102 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 3gzbB1 LYS 102 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 3gzbB1 LYS 102 HE2 -0.06 -0.05 -0.07 -0.04 2.99 2.76 3gzbB1 LYS 102 HE3 -0.08 -0.02 -0.08 -0.04 2.99 2.77 3gzbB1 GLY 103 H -0.22 0.62 0.27 -0.55 8.43 8.55 3gzbB1 GLY 103 HA2 -0.19 0.04 0.51 -0.51 4.01 3.86 3gzbB1 GLY 103 HA3 -0.28 0.09 0.31 -0.51 4.01 3.62 3gzbB1 PRO 104 HA 0.06 0.17 0.61 -0.51 4.44 4.76 3gzbB1 PRO 104 HB2 0.14 -0.02 0.07 -0.04 2.28 2.42 3gzbB1 PRO 104 HB3 0.07 -0.04 0.13 -0.04 2.02 2.14 3gzbB1 PRO 104 HG2 0.07 0.06 0.10 -0.04 2.03 2.21 3gzbB1 PRO 104 HG3 0.04 0.03 0.11 -0.04 2.03 2.17 3gzbB1 PRO 104 HD2 0.15 0.26 0.07 -0.04 3.68 4.12 3gzbB1 PRO 104 HD3 -0.00 0.26 0.09 -0.04 3.65 3.95 3gzbB1 GLY 105 H 0.09 0.63 0.36 -0.55 8.43 8.96 3gzbB1 GLY 105 HA2 0.24 0.12 0.43 -0.51 4.01 4.29 3gzbB1 GLY 105 HA3 0.11 0.23 0.29 -0.51 4.01 4.12 3gzbB1 GLU 106 H 0.13 0.12 -0.26 -0.55 8.60 8.05 3gzbB1 GLU 106 HA 0.07 0.01 -0.02 -0.75 4.29 3.59 3gzbB1 GLU 106 HB2 0.07 0.03 0.07 -0.04 2.09 2.22 3gzbB1 GLU 106 HB3 0.03 0.07 -0.04 -0.04 1.99 2.01 3gzbB1 GLU 106 HG2 0.03 0.06 0.03 -0.04 2.34 2.42 3gzbB1 GLU 106 HG3 0.04 -0.00 0.07 -0.04 2.34 2.40 3gzbB1 GLN 107 H 0.07 0.17 -0.18 -0.55 8.47 7.98 3gzbB1 GLN 107 HA -0.05 0.10 0.45 -0.75 4.36 4.10 3gzbB1 GLN 107 HB2 -0.19 0.00 0.08 -0.04 2.15 2.01 3gzbB1 GLN 107 HB3 -0.08 -0.03 0.06 -0.04 2.02 1.93 3gzbB1 GLN 107 HG2 -0.13 -0.01 -0.07 -0.04 2.40 2.14 3gzbB1 GLN 107 HG3 -0.87 0.03 -0.35 -0.04 2.39 1.16 3gzbB1 GLN 107 HE21 -0.08 0.37 0.13 -0.04 6.97 7.35 3gzbB1 GLN 107 HE22 0.09 -0.04 0.00 -0.04 7.69 7.71 3gzbB1 PHE 108 H 0.28 0.24 -0.38 -0.55 8.34 7.93 3gzbB1 PHE 108 HA 0.00 0.12 0.71 -0.75 4.62 4.69 3gzbB1 PHE 108 HB2 0.04 0.04 0.05 -0.04 3.15 3.24 3gzbB1 PHE 108 HB3 0.04 -0.00 0.13 -0.04 3.06 3.18 3gzbB1 PHE 108 HD2 0.04 -0.00 -0.03 -0.04 7.28 7.25 3gzbB1 PHE 108 HE2 -0.06 0.03 -0.08 -0.04 7.38 7.23 3gzbB1 PHE 108 HZ -0.84 -0.00 -0.10 -0.04 7.32 6.33 3gzbB1 GLY 109 H 0.07 0.27 -0.45 -0.55 8.43 7.77 3gzbB1 GLY 109 HA2 0.04 -0.01 0.27 -0.51 4.01 3.80 3gzbB1 GLY 109 HA3 0.06 0.07 0.46 -0.51 4.01 4.09 3gzbB1 LYS 110 H 0.12 0.43 -0.36 -0.55 8.42 8.06 3gzbB1 LYS 110 HA 0.05 0.25 0.78 -0.75 4.32 4.66 3gzbB1 LYS 110 HB2 0.09 -0.16 0.03 -0.04 1.87 1.79 3gzbB1 LYS 110 HB3 0.05 -0.02 0.00 -0.04 1.79 1.78 3gzbB1 LYS 110 HG2 0.09 0.07 -0.55 -0.04 1.46 1.03 3gzbB1 LYS 110 HG3 0.06 -0.07 -0.11 -0.04 1.46 1.31 3gzbB1 LYS 110 HD2 0.04 -0.09 -0.05 -0.04 1.69 1.55 3gzbB1 LYS 110 HD3 0.05 0.01 -0.04 -0.04 1.68 1.65 3gzbB1 LYS 110 HE2 0.06 -0.05 -0.14 -0.04 2.99 2.81 3gzbB1 LYS 110 HE3 0.05 0.01 -0.07 -0.04 2.99 2.94 3gzbB1 PRO 111 HA 0.05 -0.12 0.42 -0.51 4.44 4.28 3gzbB1 PRO 111 HB2 0.03 0.04 -0.05 -0.04 2.28 2.25 3gzbB1 PRO 111 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 3gzbB1 PRO 111 HG2 0.03 0.06 0.02 -0.04 2.03 2.10 3gzbB1 PRO 111 HG3 0.03 0.04 0.00 -0.04 2.03 2.06 3gzbB1 PRO 111 HD2 0.04 0.36 -0.25 -0.04 3.68 3.78 3gzbB1 PRO 111 HD3 0.04 0.12 -0.19 -0.04 3.65 3.58 3gzbB1 GLY 112 H 0.04 0.06 0.19 -0.55 8.43 8.17 3gzbB1 GLY 112 HA2 0.02 -0.03 0.36 -0.51 4.01 3.86 3gzbB1 GLY 112 HA3 0.02 0.11 0.41 -0.51 4.01 4.04 3gzbB1 LYS 113 H 0.04 0.23 -0.25 -0.55 8.42 7.88 3gzbB1 LYS 113 HA 0.02 0.18 0.90 -0.75 4.32 4.66 3gzbB1 LYS 113 HB2 0.03 0.13 -0.10 -0.04 1.87 1.90 3gzbB1 LYS 113 HB3 0.02 0.06 -0.10 -0.04 1.79 1.72 3gzbB1 LYS 113 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.35 3gzbB1 LYS 113 HG3 0.02 0.05 -0.32 -0.04 1.46 1.17 3gzbB1 LYS 113 HD2 0.03 0.02 -0.11 -0.04 1.69 1.59 3gzbB1 LYS 113 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 3gzbB1 LYS 113 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.89 3gzbB1 LYS 113 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 3gzbB1 ILE 114 H 0.00 0.22 0.14 -0.55 8.25 8.06 3gzbB1 ILE 114 HA 0.00 0.15 0.79 -0.75 4.18 4.36 3gzbB1 ILE 114 HB -0.02 -0.02 0.13 -0.04 1.89 1.94 3gzbB1 ILE 114 HG12 -0.01 -0.04 -0.11 -0.04 1.49 1.29 3gzbB1 ILE 114 HG13 -0.02 0.01 -0.05 -0.04 1.21 1.11 3gzbB1 ILE 114 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.67 3gzbB1 ILE 114 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.69 3gzbB1 ILE 115 H -0.03 0.54 0.17 -0.55 8.25 8.38 3gzbB1 ILE 115 HA -0.03 0.19 0.82 -0.75 4.18 4.41 3gzbB1 ILE 115 HB -0.11 0.01 0.02 -0.04 1.89 1.78 3gzbB1 ILE 115 HG12 -0.37 -0.01 -0.07 -0.04 1.49 1.00 3gzbB1 ILE 115 HG13 -0.12 0.13 -0.09 -0.04 1.21 1.09 3gzbB1 ILE 115 HG23 0.00 0.01 -0.12 -0.04 0.93 0.78 3gzbB1 ILE 115 HD13 -0.50 -0.02 -0.30 -0.04 0.88 0.03 3gzbB1 ASP 116 H -0.02 0.30 0.06 -0.55 8.40 8.19 3gzbB1 ASP 116 HA -0.03 0.22 0.89 -0.75 4.63 4.96 3gzbB1 ASP 116 HB2 0.00 0.00 -0.22 -0.04 2.71 2.45 3gzbB1 ASP 116 HB3 0.03 0.01 0.12 -0.04 2.70 2.83 3gzbB1 VAL 117 H 0.08 0.66 0.32 -0.55 8.24 8.76 3gzbB1 VAL 117 HA 0.09 0.21 0.94 -0.75 4.13 4.61 3gzbB1 VAL 117 HB 0.11 -0.01 -0.03 -0.04 2.12 2.15 3gzbB1 VAL 117 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 3gzbB1 VAL 117 HG23 0.11 0.02 -0.06 -0.04 0.95 0.98 3gzbB1 ALA 118 H 0.11 0.26 0.06 -0.55 8.40 8.28 3gzbB1 ALA 118 HA 0.21 0.22 0.77 -0.75 4.34 4.79 3gzbB1 ALA 118 HB3 0.07 0.00 -0.02 -0.04 1.41 1.42 3gzbB1 ILE 119 H 0.20 0.67 0.19 -0.55 8.25 8.76 3gzbB1 ILE 119 HA 0.09 0.19 0.67 -0.75 4.18 4.38 3gzbB1 ILE 119 HB 0.19 -0.09 0.12 -0.04 1.89 2.07 3gzbB1 ILE 119 HG12 0.13 0.04 -0.17 -0.04 1.49 1.45 3gzbB1 ILE 119 HG13 0.18 0.01 -0.18 -0.04 1.21 1.18 3gzbB1 ILE 119 HG23 -0.02 0.06 -0.12 -0.04 0.93 0.82 3gzbB1 ILE 119 HD13 0.17 -0.01 -0.12 -0.04 0.88 0.88 3gzbB1 PRO 120 HA 0.09 0.23 0.74 -0.51 4.44 4.98 3gzbB1 PRO 120 HB2 0.04 -0.09 0.14 -0.04 2.28 2.34 3gzbB1 PRO 120 HB3 0.05 0.07 0.17 -0.04 2.02 2.26 3gzbB1 PRO 120 HG2 0.04 0.01 0.17 -0.04 2.03 2.20 3gzbB1 PRO 120 HG3 0.05 0.08 0.13 -0.04 2.03 2.24 3gzbB1 PRO 120 HD2 0.05 0.06 0.37 -0.04 3.68 4.11 3gzbB1 PRO 120 HD3 0.06 0.35 0.39 -0.04 3.65 4.41 3gzbB1 ALA 121 H 0.13 0.64 0.45 -0.55 8.40 9.07 3gzbB1 ALA 121 HA 0.09 0.19 0.82 -0.75 4.34 4.68 3gzbB1 ALA 121 HB3 0.32 -0.01 -0.19 -0.04 1.41 1.48 3gzbB1 VAL 122 H 0.08 0.55 0.35 -0.55 8.24 8.67 3gzbB1 VAL 122 HA 0.13 0.19 0.77 -0.75 4.13 4.46 3gzbB1 VAL 122 HB 0.04 -0.08 0.19 -0.04 2.12 2.23 3gzbB1 VAL 122 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 3gzbB1 VAL 122 HG23 0.07 0.01 -0.03 -0.04 0.95 0.96 3gzbB1 THR 123 H 0.11 0.35 0.15 -0.55 8.28 8.34 3gzbB1 THR 123 HA 0.02 0.27 1.03 -0.75 4.39 4.95 3gzbB1 THR 123 HB -0.06 0.04 0.03 -0.04 4.32 4.29 3gzbB1 THR 123 HG23 -0.20 -0.01 -0.21 -0.04 1.22 0.76 3gzbB1 SER 124 H -0.03 0.56 0.36 -0.55 8.46 8.81 3gzbB1 SER 124 HA -0.08 0.43 1.18 -0.75 4.49 5.27 3gzbB1 SER 124 HB2 -0.05 0.04 0.08 -0.04 3.95 3.98 3gzbB1 SER 124 HB3 -0.05 -0.02 0.03 -0.04 3.93 3.85 3gzbB1 LEU 125 H -0.08 0.74 0.39 -0.55 8.37 8.87 3gzbB1 LEU 125 HA -0.08 0.28 1.14 -0.75 4.35 4.94 3gzbB1 LEU 125 HB2 -0.11 -0.02 0.15 -0.04 1.64 1.62 3gzbB1 LEU 125 HB3 -0.19 -0.03 -0.00 -0.04 1.64 1.38 3gzbB1 LEU 125 HG -0.15 0.02 -0.26 -0.04 1.64 1.22 3gzbB1 LEU 125 HD13 -0.15 0.00 -0.03 -0.04 0.93 0.71 3gzbB1 LEU 125 HD23 -0.39 0.03 -0.05 -0.04 0.89 0.44 3gzbB1 LYS 126 H -0.01 0.66 0.37 -0.55 8.42 8.89 3gzbB1 LYS 126 HA -0.01 0.00 1.01 -0.75 4.32 4.57 3gzbB1 LYS 126 HB2 0.01 0.00 0.11 -0.04 1.87 1.94 3gzbB1 LYS 126 HB3 0.02 0.00 0.26 -0.04 1.79 2.02 3gzbB1 LYS 126 HG2 0.02 0.00 -0.02 -0.04 1.46 1.41 3gzbB1 LYS 126 HG3 0.01 0.00 -0.19 -0.04 1.46 1.25 3gzbB1 LYS 126 HD2 0.00 0.00 -0.05 -0.04 1.69 1.60 3gzbB1 LYS 126 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 3gzbB1 LYS 126 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3gzbB1 LYS 126 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 3gzbB1 LEU 127 H -0.00 0.75 0.35 -0.55 8.37 8.92 3gzbB1 LEU 127 HA 0.01 0.18 0.93 -0.75 4.35 4.71 3gzbB1 LEU 127 HB2 0.01 -0.03 0.17 -0.04 1.64 1.75 3gzbB1 LEU 127 HB3 0.03 0.02 0.06 -0.04 1.64 1.71 3gzbB1 LEU 127 HG -0.03 0.10 -0.04 -0.04 1.64 1.63 3gzbB1 LEU 127 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 3gzbB1 LEU 127 HD23 -0.07 -0.01 -0.20 -0.04 0.89 0.57 3gzbB1 ASP 128 H 0.04 0.72 0.29 -0.55 8.40 8.90 3gzbB1 ASP 128 HA 0.02 0.20 0.65 -0.75 4.63 4.75 3gzbB1 ASP 128 HB2 0.03 0.04 -0.00 -0.04 2.71 2.74 3gzbB1 ASP 128 HB3 0.04 -0.06 0.09 -0.04 2.70 2.73 3gzbB1 LEU 130 HA 0.01 0.02 0.32 -0.75 4.35 3.94 3gzbB1 LEU 130 HB2 0.01 0.00 0.10 -0.04 1.64 1.72 3gzbB1 LEU 130 HB3 0.01 -0.09 0.03 -0.04 1.64 1.55 3gzbB1 LEU 130 HG 0.00 0.03 -0.24 -0.04 1.64 1.40 3gzbB1 LEU 130 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 3gzbB1 LEU 130 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 3gzbB1 ASN 131 H 0.01 0.07 -0.61 -0.55 8.53 7.45 3gzbB1 ASN 131 HA -0.01 0.22 0.71 -0.75 4.76 4.93 3gzbB1 ASN 131 HB2 0.02 -0.07 -0.05 -0.04 2.88 2.73 3gzbB1 ASN 131 HB3 0.00 0.04 0.05 -0.04 2.79 2.84 3gzbB1 ASN 131 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 3gzbB1 ASN 131 HD22 0.02 -0.03 -0.07 -0.04 7.74 7.62 3gzbB1 ARG 132 H 0.00 0.28 0.32 -0.55 8.46 8.51 3gzbB1 ARG 132 HA 0.01 -0.00 0.30 -0.75 4.34 3.89 3gzbB1 ARG 132 HB2 -0.15 0.12 0.14 -0.04 1.90 1.98 3gzbB1 ARG 132 HB3 -0.08 -0.05 0.06 -0.04 1.80 1.68 3gzbB1 ARG 132 HG2 -0.04 0.01 -0.56 -0.04 1.67 1.05 3gzbB1 ARG 132 HG3 -0.05 -0.03 -0.12 -0.04 1.67 1.44 3gzbB1 ARG 132 HD2 -0.00 -0.01 -0.16 -0.04 3.22 3.01 3gzbB1 ARG 132 HD3 -0.01 0.08 -0.12 -0.04 3.22 3.13 3gzbB1 ARG 133 H 0.04 0.27 0.10 -0.55 8.46 8.32 3gzbB1 ARG 133 HA 0.12 0.00 1.00 -0.75 4.34 4.71 3gzbB1 ARG 133 HB2 0.06 -0.19 -0.12 -0.04 1.90 1.62 3gzbB1 ARG 133 HB3 0.12 0.00 -0.14 -0.04 1.80 1.74 3gzbB1 ARG 133 HG2 0.02 0.00 -0.29 -0.04 1.67 1.36 3gzbB1 ARG 133 HG3 0.02 0.02 -0.45 -0.04 1.67 1.21 3gzbB1 ARG 133 HD2 0.06 0.00 -0.17 -0.04 3.22 3.07 3gzbB1 ARG 133 HD3 0.10 0.00 -0.42 -0.04 3.22 2.86 3gzbB1 VAL 134 H 0.21 0.74 0.31 -0.55 8.24 8.95 3gzbB1 VAL 134 HA -0.00 0.12 0.83 -0.75 4.13 4.32 3gzbB1 VAL 134 HB 0.07 0.04 0.13 -0.04 2.12 2.32 3gzbB1 VAL 134 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.70 3gzbB1 VAL 134 HG23 -0.81 0.01 -0.05 -0.04 0.95 0.06 3gzbB1 THR 135 H 0.05 0.53 0.28 -0.55 8.28 8.59 3gzbB1 THR 135 HA 0.10 0.08 0.89 -0.75 4.39 4.70 3gzbB1 THR 135 HB 0.05 -0.00 0.07 -0.04 4.32 4.39 3gzbB1 THR 135 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 3gzbB1 GLU 136 H 0.05 0.29 0.20 -0.55 8.60 8.60 3gzbB1 GLU 136 HA 0.09 0.29 0.86 -0.75 4.29 4.78 3gzbB1 GLU 136 HB2 0.04 0.04 -0.15 -0.04 2.09 1.98 3gzbB1 GLU 136 HB3 0.04 -0.12 0.12 -0.04 1.99 1.98 3gzbB1 GLU 136 HG2 0.07 -0.01 -0.29 -0.04 2.34 2.07 3gzbB1 GLU 136 HG3 0.06 0.06 -0.00 -0.04 2.34 2.41 3gzbB1 HIS 137 H 0.19 0.84 0.37 -0.55 8.41 9.26 3gzbB1 HIS 137 HA 0.03 0.31 1.01 -0.75 4.63 5.22 3gzbB1 HIS 137 HB2 0.20 -0.02 0.03 -0.04 3.26 3.43 3gzbB1 HIS 137 HB3 0.24 -0.02 0.29 -0.04 3.20 3.66 3gzbB1 HIS 137 HD2 -0.11 -0.03 -0.62 -0.04 6.97 6.17 3gzbB1 HIS 137 HE1 0.41 0.01 -0.12 -0.04 7.75 8.02 3gzbB1 VAL 138 H 0.06 0.71 0.34 -0.55 8.24 8.80 3gzbB1 VAL 138 HA -0.07 0.30 1.14 -0.75 4.13 4.74 3gzbB1 VAL 138 HB -0.00 -0.05 0.15 -0.04 2.12 2.19 3gzbB1 VAL 138 HG13 -0.10 -0.00 -0.10 -0.04 0.97 0.72 3gzbB1 VAL 138 HG23 0.08 -0.00 -0.14 -0.04 0.95 0.85 3gzbB1 ASP 139 H -0.24 0.58 0.42 -0.55 8.40 8.61 3gzbB1 ASP 139 HA 0.01 0.28 1.07 -0.75 4.63 5.24 3gzbB1 ASP 139 HB2 -0.18 -0.06 0.16 -0.04 2.71 2.58 3gzbB1 ASP 139 HB3 -0.03 -0.03 -0.05 -0.04 2.70 2.55 3gzbB1 LEU 140 H -0.00 0.86 0.34 -0.55 8.37 9.02 3gzbB1 LEU 140 HA -0.06 -0.02 0.86 -0.75 4.35 4.37 3gzbB1 LEU 140 HB2 0.00 0.02 0.30 -0.04 1.64 1.92 3gzbB1 LEU 140 HB3 -0.02 0.03 0.09 -0.04 1.64 1.70 3gzbB1 LEU 140 HG -0.05 -0.02 -0.25 -0.04 1.64 1.27 3gzbB1 LEU 140 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 3gzbB1 LEU 140 HD23 -0.08 -0.00 0.02 -0.04 0.89 0.79 3gzbB1 ILE 141 H -0.09 0.10 0.10 -0.55 8.25 7.81 3gzbB1 ILE 141 HA -0.09 0.24 0.73 -0.75 4.18 4.31 3gzbB1 ILE 141 HB -0.76 -0.06 0.03 -0.04 1.89 1.06 3gzbB1 ILE 141 HG12 -0.08 -0.15 -0.16 -0.04 1.49 1.06 3gzbB1 ILE 141 HG13 -0.12 0.07 -0.09 -0.04 1.21 1.03 3gzbB1 ILE 141 HG23 -0.54 0.03 -0.20 -0.04 0.93 0.18 3gzbB1 ILE 141 HD13 -0.05 0.03 -0.23 -0.04 0.88 0.59 3gzbB1 ASP 142 H -0.08 0.75 0.24 -0.55 8.40 8.76 3gzbB1 ASP 142 HA -0.03 0.05 0.70 -0.75 4.63 4.60 3gzbB1 ASP 142 HB2 0.01 0.03 0.09 -0.04 2.71 2.79 3gzbB1 ASP 142 HB3 0.01 0.11 0.33 -0.04 2.70 3.11 3gzbB1 TYR 143 H -0.02 0.38 0.09 -0.55 8.29 8.19 3gzbB1 TYR 143 HA 0.07 0.11 0.36 -0.75 4.56 4.35 3gzbB1 TYR 143 HB2 0.03 0.00 0.08 -0.04 3.06 3.13 3gzbB1 TYR 143 HB3 0.04 0.07 0.02 -0.04 2.98 3.08 3gzbB1 TYR 143 HD2 0.05 0.07 -0.05 -0.04 7.15 7.17 3gzbB1 TYR 143 HE2 0.04 -0.07 -0.08 -0.04 6.85 6.69 3gzbB1 GLN 144 H 0.11 0.02 -0.13 -0.55 8.47 7.93 3gzbB1 GLN 144 HA 0.09 0.13 0.52 -0.75 4.36 4.36 3gzbB1 GLN 144 HB2 0.07 -0.00 0.10 -0.04 2.15 2.27 3gzbB1 GLN 144 HB3 0.06 -0.05 0.05 -0.04 2.02 2.04 3gzbB1 GLN 144 HG2 0.04 -0.01 -0.02 -0.04 2.40 2.37 3gzbB1 GLN 144 HG3 0.05 0.01 -0.16 -0.04 2.39 2.25 3gzbB1 GLN 144 HE21 0.04 0.04 -0.02 -0.04 6.97 6.99 3gzbB1 GLN 144 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.66 3gzbB1 THR 145 H 0.06 0.06 -0.21 -0.55 8.28 7.63 3gzbB1 THR 145 HA 0.05 0.04 0.45 -0.75 4.39 4.17 3gzbB1 THR 145 HB 0.05 0.16 0.23 -0.04 4.32 4.72 3gzbB1 THR 145 HG23 0.05 0.00 0.18 -0.04 1.22 1.41 3gzbB1 SER 147 HA 0.10 0.00 0.36 -0.75 4.49 4.19 3gzbB1 SER 147 HB2 0.08 0.00 0.15 -0.04 3.95 4.14 3gzbB1 SER 147 HB3 0.07 0.00 0.02 -0.04 3.93 3.98 3gzbB1 ASP 148 H 0.07 0.62 -0.75 -0.55 8.40 7.79 3gzbB1 ASP 148 HA 0.04 0.00 0.42 -0.75 4.63 4.34 3gzbB1 ASP 148 HB2 0.05 0.12 0.20 -0.04 2.71 3.04 3gzbB1 ASP 148 HB3 0.04 -0.06 0.06 -0.04 2.70 2.70 3gzbB1 GLN 149 H 0.06 0.49 0.28 -0.55 8.47 8.75 3gzbB1 GLN 149 HA 0.04 0.05 0.49 -0.75 4.36 4.18 3gzbB1 GLN 149 HB2 0.06 -0.03 0.09 -0.04 2.15 2.23 3gzbB1 GLN 149 HB3 0.05 0.04 0.08 -0.04 2.02 2.15 3gzbB1 GLN 149 HG2 0.04 -0.03 0.09 -0.04 2.40 2.47 3gzbB1 GLN 149 HG3 0.05 0.09 0.15 -0.04 2.39 2.63 3gzbB1 GLN 149 HE21 0.06 0.45 0.24 -0.04 6.97 7.68 3gzbB1 GLN 149 HE22 0.05 -0.05 0.12 -0.04 7.69 7.76 3gzbB1 LEU 150 H 0.06 0.04 -0.18 -0.55 8.37 7.75 3gzbB1 LEU 150 HA 0.04 0.00 0.41 -0.75 4.35 4.05 3gzbB1 LEU 150 HB2 0.08 0.03 0.10 -0.04 1.64 1.82 3gzbB1 LEU 150 HB3 0.07 0.06 0.01 -0.04 1.64 1.75 3gzbB1 LEU 150 HG 0.07 -0.09 -0.02 -0.04 1.64 1.56 3gzbB1 LEU 150 HD13 0.21 0.03 0.03 -0.04 0.93 1.17 3gzbB1 LEU 150 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 3gzbB1 ALA 151 H 0.05 0.30 -0.45 -0.55 8.40 7.75 3gzbB1 ALA 151 HA 0.03 0.03 0.23 -0.75 4.34 3.89 3gzbB1 ALA 151 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 3gzbB1 GLN 153 HA 0.02 -0.10 0.13 -0.75 4.36 3.65 3gzbB1 GLN 153 HB2 0.02 0.09 0.13 -0.04 2.15 2.35 3gzbB1 GLN 153 HB3 0.01 -0.09 0.06 -0.04 2.02 1.97 3gzbB1 GLN 153 HG2 0.01 -0.07 0.08 -0.04 2.40 2.37 3gzbB1 GLN 153 HG3 0.02 0.18 0.12 -0.04 2.39 2.66 3gzbB1 GLN 153 HE21 0.02 0.26 0.04 -0.04 6.97 7.24 3gzbB1 GLN 153 HE22 0.02 0.17 -0.06 -0.04 7.69 7.79